
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node506.cluster
Date:   Mon Mar 27 13:33:44 2023
Arch:   x86_64
Pid:    41160
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.73 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  577 bands from LCAO basis set

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd    PAu    PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PAu    Au     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Pd     Pd     Au     Pd           
               Pd    PPd    AAu    PPd    Pd                
                                                            
                Pd    PPd    PAu    PAu    Pd               
           Au    APd    PAu    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:42:05  -237.254461
iter:   2 13:45:08  -220.740334  -1.33  -1.21
iter:   3 13:48:16  -228.973687  -1.22  -1.27
iter:   4 13:51:21  -215.592199  -0.93  -1.28
iter:   5 13:54:23  -199.642927  -0.96  -1.43
iter:   6 13:57:31  -189.437968  -1.88  -1.74
iter:   7 14:00:40  -186.412594  -2.13  -1.81
iter:   8 14:03:52  -185.518127  -2.44  -1.85
iter:   9 14:07:00  -184.495917  -2.09  -1.93
iter:  10 14:10:06  -184.854510  -2.67  -2.09
iter:  11 14:13:14  -184.197070  -3.02  -2.10
iter:  12 14:16:29  -183.858986  -3.07  -2.21
iter:  13 14:19:45  -183.754219c -3.07  -2.32
iter:  14 14:23:03  -183.690933c -3.39  -2.48
iter:  15 14:26:27  -183.652127c -3.76  -2.53
iter:  16 14:29:54  -183.716485c -3.70  -2.63
iter:  17 14:33:19  -183.650472c -3.91  -2.62
iter:  18 14:36:40  -183.580915c -4.13  -2.73
iter:  19 14:40:32  -183.575006c -4.23  -2.97
iter:  20 14:44:00  -183.571700c -4.85  -3.11
iter:  21 14:47:30  -183.568317c -4.98  -3.14
iter:  22 14:51:01  -183.569020c -4.83  -3.23
iter:  23 14:54:30  -183.573074c -4.88  -3.23
iter:  24 14:57:54  -183.563529c -5.27  -3.24
iter:  25 15:01:18  -183.563478c -5.71  -3.40
iter:  26 15:04:37  -183.563719c -5.57  -3.44
iter:  27 15:07:56  -183.563716c -5.86  -3.48
iter:  28 15:11:22  -183.563644c -6.06  -3.52
iter:  29 15:14:52  -183.564863c -6.11  -3.58
iter:  30 15:18:18  -183.563589c -6.11  -3.59
iter:  31 15:21:37  -183.563981c -6.22  -3.69
iter:  32 15:24:54  -183.563858c -6.19  -3.85
iter:  33 15:28:13  -183.564007c -6.51  -3.96
iter:  34 15:31:32  -183.563650c -6.68  -3.97
iter:  35 15:34:52  -183.563706c -6.67  -4.13c
iter:  36 15:38:13  -183.563362c -6.76  -4.15c
iter:  37 15:41:35  -183.563322c -7.12  -4.23c
iter:  38 15:44:53  -183.563241c -7.37  -4.36c
iter:  39 15:48:14  -183.563240c -7.66c -4.40c

Converged after 39 iterations.

Dipole moment: (-29.870736, -1.274641, -0.000493) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -295.954446
Potential:      +31.110350
External:        +0.000000
XC:             +87.255712
Entropy (-ST):   -3.407383
Local:           -4.271165
--------------------------
Free energy:   -185.266932
Extrapolated:  -183.563240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.42092    1.40157
  0   476     -0.40853    1.34838
  0   477     -0.38775    1.25397
  0   478     -0.37960    1.21549

  1   475     -0.35862    1.11353
  1   476     -0.34408    1.04131
  1   477     -0.33989    1.02035
  1   478     -0.31587    0.90058


Fermi level: -0.33581

No gap

Forces in eV/Ang:
  0 Pd    0.06529   -0.03164   -0.03845
  1 Pd    0.08369   -0.08798    0.04504
  2 Pd   -0.09759    0.04978   -0.14291
  3 Pd   -0.08665    0.04135   -0.17818
  4 Au   -0.14310    0.05422   -0.40339
  5 Au   -0.12547    0.06193   -0.43205
  6 Pd   -0.33454   -0.01114    0.05183
  7 Pd   -0.11732    0.15015    0.03701
  8 Pd   -0.39024    0.22723    0.12422
  9 Pd   -0.50856    0.09409    0.09417
 10 Au   -0.05475   -0.21074    0.19649
 11 Au    0.19563    0.24679   -0.02054
 12 Pd    0.28973    0.06434    0.22151
 13 Au    0.22879   -0.24079    0.83007
 14 Au   -0.25254    0.24893    0.66674
 15 Pd   -0.30207   -0.07556    0.12587
 16 Pd    0.02877   -0.04563   -0.06524
 17 Pd    0.00324    0.06970   -0.04505
 18 Pd   -0.07375    0.05473   -0.20571
 19 Pd   -0.13632    0.09606   -0.07443
 20 Au   -0.24677   -0.10659   -0.40099
 21 Pd   -0.10916    0.26065   -0.13653
 22 Pd   -0.02422    0.03104    0.02956
 23 Au   -0.12177    0.22159   -0.00393
 24 Pd   -0.23477    0.35200    0.00058
 25 Pd   -0.36673    0.18377    0.12526
 26 Au    0.03522   -0.09628    0.21700
 27 Au    0.12083   -0.07983    0.42114
 28 Pd    0.01988   -0.17128    0.18942
 29 Pd    0.08221   -0.06088    0.16555
 30 Pd   -0.08719    0.06085    0.05535
 31 Pd   -0.01700    0.17709    0.08834
 32 Pd    0.11552   -0.06062   -0.05407
 33 Pd   -0.07726   -0.19728   -0.22527
 34 Pd   -0.07669   -0.08270   -0.04959
 35 Pd    0.09617   -0.19564   -0.20223
 36 Pd    0.28363    0.00295    0.24539
 37 Au    0.12168   -0.20998   -0.00607
 38 Au    0.23609   -0.07178    0.00214
 39 Pd    0.09446   -0.35998   -0.11958
 40 Pd    0.32139   -0.27706    0.11131
 41 Pd    0.37494   -0.08524    0.09790
 42 Pd    0.10387    0.02135    0.12259
 43 Pd   -0.01631   -0.02031   -0.05592
 44 Pd   -0.14591    0.00758   -0.08635
 45 Pd    0.00270    0.01499   -0.10533
 46 Pd    0.01814    0.00068   -0.10227
 47 Pd    0.15485   -0.01115   -0.07237
 48 Au   -0.18779    0.13265   -0.66102
 49 Pd    0.08648    0.16592   -0.08174
 50 Au    0.22993    0.00485   -0.46778
 51 Pd    0.05861    0.14126    0.06532
 52 Pd   -0.16035   -0.00336    0.08615
 53 Pd   -0.06618    0.06153    0.23338
 54 Pd    0.37109   -0.18026   -0.09962
 55 Pd    0.27099    0.07583    0.18400
 56 Pd    0.29345   -0.16211   -0.03011
 57 Pd    0.26647   -0.19893   -0.04227
 58 Pd   -0.09030    0.06267    0.07724
 59 Pd    0.00677   -0.07136    0.10563
 60 Pd   -0.01691    0.01126   -0.11886
 61 Pd   -0.08041    0.09313   -0.08416
 62 Pd    0.07093   -0.13111   -0.06788
 63 Pd    0.00550   -0.00580   -0.09861

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd     Au     Pd                    
                              Pd     Pd     Au     Pd       
            Pd     Pd    PPd    PAu    Au     Pd            
       Pd     Pd     Pd     Pd                              
                    Pd    PPd    PAu    APd    Pd           
               Pd     Pd     Au     Pd                      
                     Pd     Au     Pd     Pd                
                Pd     Pd     Au     Au                     
                      Pd     Pd     Pd     Pd               
           Au    APd    PAu    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.708801   -0.003164    9.996155    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129405    2.448574   10.004504    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530042    0.004978    9.985709    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949900    2.461507    9.982182    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.363019    3.281918   12.276494    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.946018    0.825317   12.273628    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.506347    3.275382   12.322016    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109304    0.834139   12.320533    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.500776    1.660971   14.646087    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.907709    4.105029   14.643082    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.371854    1.617174   14.653314    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.815657    4.120299   14.631611    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.243832    4.921179   16.972649    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.818973    2.433293   17.033505    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.352075    4.939637   17.017172    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.928358    2.449816   16.963084    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542678    4.910181    9.993476    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958889    7.379086    9.995495    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369954    4.920217    9.979429    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782462    7.381722    9.992557    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.190181    8.180581   12.276734    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785178    5.759933   12.303180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374907    8.194344   12.319789    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.946388    5.756028   12.316440    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.353853    6.588192   14.633723    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.759420    9.028741   14.646191    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.218380    6.543364   14.655365    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.645705    9.002381   14.675780    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379317   -0.017128   16.969440    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641843    7.366028   16.967053    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531081    0.006085   16.956033    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794393    7.389825   16.959332    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.388881   -0.006062    9.994593    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788368    2.437644    9.977473    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.857074   -0.008270    9.995041    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293124    2.437808    9.979777    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.730635    3.276791   12.341372    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.295675    0.798126   12.316225    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.238467    3.269318   12.317047    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805540    0.783126   12.304875    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.246997    1.610542   14.644796    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.671117    4.087096   14.643456    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712659    1.640383   14.645924    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119406    4.093589   14.628073    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525209    4.915502   16.941863    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121306    2.458871   16.939965    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704086    4.914812   16.940271    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298992    2.456257   16.943260    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.196079    4.928009    9.933898    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642271    7.388708    9.991826    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.725265    4.915229    9.953222    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126898    7.386242   10.006532    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523766    8.190904   12.325447    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114418    5.740021   12.340171    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.089496    8.173214   12.306871    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.660721    5.741451   12.335232    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.081732    6.536781   14.630654    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.497799    8.990471   14.629438    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530770    6.559259   14.641389    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959242    9.003229   14.644228    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700581    0.001126   16.938612    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950524    7.381429   16.942082    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871836   -0.013111   16.943710    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121587    7.371536   16.940636    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:52:57  -196.967180  -1.30
iter:   2 15:56:12  -206.496441  -1.50  -1.79
iter:   3 15:59:25  -189.674158  -1.82  -1.67
iter:   4 16:02:37  -185.587621  -2.49  -1.96
iter:   5 16:05:53  -184.433628  -2.90  -2.23
iter:   6 16:09:11  -184.098278  -3.21  -2.40
iter:   7 16:12:30  -184.028198c -3.27  -2.60
iter:   8 16:15:54  -183.966346c -3.68  -2.68
iter:   9 16:19:17  -183.961914c -4.12  -2.87
iter:  10 16:22:41  -183.952616c -4.59  -2.94
iter:  11 16:26:05  -183.947582c -4.55  -3.03
iter:  12 16:29:30  -183.948397c -4.53  -3.12
iter:  13 16:32:53  -183.949131c -4.91  -3.14
iter:  14 16:36:17  -183.942275c -5.10  -3.20
iter:  15 16:39:39  -183.940695c -5.49  -3.30
iter:  16 16:43:01  -183.940585c -5.49  -3.40
iter:  17 16:46:26  -183.939265c -5.67  -3.39
iter:  18 16:49:52  -183.939200c -5.68  -3.52
iter:  19 16:53:16  -183.941288c -5.54  -3.50
iter:  20 16:56:39  -183.938535c -5.69  -3.50
iter:  21 17:00:03  -183.938432c -5.88  -3.68
iter:  22 17:03:29  -183.938222c -6.11  -3.80
iter:  23 17:06:53  -183.938359c -6.33  -3.86
iter:  24 17:10:18  -183.938322c -6.69  -3.94
iter:  25 17:13:43  -183.939119c -6.41  -3.99
iter:  26 17:17:11  -183.938491c -6.58  -3.88
iter:  27 17:20:38  -183.938699c -6.88  -4.05c
iter:  28 17:24:04  -183.938684c -6.93  -4.15c
iter:  29 17:27:28  -183.938871c -7.26  -4.19c
iter:  30 17:30:56  -183.938867c -7.50c -4.26c

Converged after 30 iterations.

Dipole moment: (-34.966144, -0.331271, 0.001933) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -311.980340
Potential:      +44.406528
External:        +0.000000
XC:             +89.579172
Entropy (-ST):   -3.416542
Local:           -4.235957
--------------------------
Free energy:   -185.647138
Extrapolated:  -183.938867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.42497    1.39507
  0   476     -0.41338    1.34510
  0   477     -0.39029    1.23966
  0   478     -0.38733    1.22565

  1   475     -0.36310    1.10804
  1   476     -0.35067    1.04630
  1   477     -0.34310    1.00845
  1   478     -0.32432    0.91476


Fermi level: -0.34141

No gap

Forces in eV/Ang:
  0 Pd    0.02909   -0.02782   -0.04356
  1 Pd    0.02772   -0.04575    0.00856
  2 Pd   -0.07247    0.03701   -0.18211
  3 Pd   -0.08278    0.04266   -0.22117
  4 Au    0.01983    0.01681    0.04076
  5 Au   -0.04857   -0.11503    0.05693
  6 Pd   -0.05569    0.06590   -0.01247
  7 Pd   -0.01823   -0.01007    0.03302
  8 Pd   -0.05590   -0.02300   -0.04052
  9 Pd   -0.00053    0.02829    0.03348
 10 Au    0.07338    0.14046    0.03420
 11 Au   -0.16020   -0.11951    0.18125
 12 Pd    0.06545   -0.03112    0.15752
 13 Au    0.01991    0.02899    0.32760
 14 Au   -0.00315   -0.01282    0.24106
 15 Pd   -0.05914   -0.01997    0.06944
 16 Pd    0.02752    0.00128    0.01130
 17 Pd   -0.01901    0.06015   -0.02654
 18 Pd   -0.06765    0.05836   -0.17262
 19 Pd   -0.12754    0.05275   -0.18494
 20 Au    0.08215    0.07388    0.10905
 21 Pd   -0.00223   -0.02363   -0.09862
 22 Pd   -0.07411    0.06403   -0.00680
 23 Au   -0.08723    0.02188   -0.01646
 24 Pd   -0.07875    0.02790    0.08548
 25 Pd    0.00329    0.04812   -0.04346
 26 Au    0.04694    0.13642    0.02888
 27 Au   -0.08411   -0.06621   -0.13076
 28 Pd    0.06166   -0.07701    0.19143
 29 Pd    0.06642   -0.06251    0.15597
 30 Pd   -0.06654    0.02955    0.05865
 31 Pd   -0.00143    0.08047    0.05454
 32 Pd    0.03743   -0.03454   -0.10184
 33 Pd    0.01252   -0.08919   -0.11631
 34 Pd    0.01696   -0.04816   -0.06056
 35 Pd    0.05292   -0.04462   -0.05105
 36 Pd    0.02601    0.02895   -0.01995
 37 Au    0.04562   -0.04937   -0.02852
 38 Au    0.06728    0.02959   -0.13398
 39 Pd   -0.00385   -0.02177    0.02699
 40 Pd    0.02421   -0.03295    0.08388
 41 Pd    0.13118   -0.06362    0.03923
 42 Pd   -0.01131   -0.00224    0.03114
 43 Pd   -0.02451    0.03751    0.03062
 44 Pd   -0.13735    0.02321   -0.01263
 45 Pd   -0.04426    0.04442    0.00717
 46 Pd    0.05273    0.00782   -0.01904
 47 Pd    0.09823   -0.01177    0.00652
 48 Au    0.01053    0.01601   -0.26212
 49 Pd    0.06986    0.03483   -0.05635
 50 Au    0.02064   -0.01230   -0.18296
 51 Pd    0.07617    0.01502    0.01031
 52 Pd    0.04952   -0.03945    0.03050
 53 Pd    0.01707   -0.03889   -0.01143
 54 Pd   -0.04928   -0.00726    0.06050
 55 Pd    0.05950   -0.02829   -0.07959
 56 Pd    0.08131   -0.02175    0.04778
 57 Pd    0.07868   -0.05804    0.01122
 58 Pd   -0.01263    0.01326    0.04355
 59 Pd   -0.02150   -0.01709   -0.00231
 60 Pd   -0.03545    0.03488   -0.00516
 61 Pd   -0.07383    0.05792   -0.00514
 62 Pd    0.03617   -0.09073    0.01014
 63 Pd   -0.01550   -0.01263   -0.01922

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd     Au     Pd                    
                              Pd     Pd     Au     Pd       
            Pd     Pd    PPd    PAu    Au     Pd            
       Pd     Pd     Pd     Pd                              
                    Pd    PPd    PAu    APd    Pd           
               Pd     Pd     Au     Pd                      
                     Pd     Au     Pd     Pd                
                Pd     Pd     Au     Au                     
                      Pd     Pd     Pd     Pd               
           Au    APd    PAu    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.713579   -0.007148    9.990129    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134366    2.441340   10.006401    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519378    0.010423    9.960858    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.938192    2.467478    9.951913    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.362706    3.284993   12.273772    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.937728    0.812516   12.272325    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.493214    3.283179   12.321486    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.104857    0.835772   12.325251    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.486557    1.662500   14.643526    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.897968    4.110258   14.648943    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.379730    1.630234   14.661209    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.799912    4.110472   14.653246    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.257298    4.918621   16.996006    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.825745    2.432235   17.089111    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.346887    4.942815   17.059154    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.915423    2.445951   16.973918    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546570    4.909468    9.993608    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956641    7.387723    9.991412    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360329    4.928350    9.954537    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.764370    7.389960    9.968665    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.195469    8.187531   12.282357    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782830    5.762021   12.288598    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365440    8.202715   12.319524    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.933470    5.762903   12.314365    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.339816    6.598280   14.644123    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.752842    9.038085   14.643292    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.224754    6.558111   14.663004    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.637783    8.992816   14.667902    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387189   -0.029745   16.996308    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.651479    7.357273   16.989157    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.521336    0.010834   16.964213    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793896    7.402973   16.967640    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395628   -0.011412    9.981188    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788419    2.423051    9.959052    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.857675   -0.015696    9.986738    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301385    2.428663    9.969725    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.739193    3.280365   12.343616    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.303534    0.788132   12.312643    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.251136    3.271549   12.300806    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806869    0.773631   12.305879    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.256055    1.601267   14.657107    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.694192    4.077743   14.650086    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713261    1.640516   14.652041    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116117    4.097761   14.630730    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.505742    4.918466   16.938685    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115979    2.464555   16.938833    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710839    4.915776   16.936011    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.313876    2.454615   16.942676    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.193786    4.932479    9.889466    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.652407    7.396098    9.983423    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.732148    4.913826    9.922088    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.137269    7.390756   10.009027    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526732    8.186046   12.330793    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115234    5.736466   12.343222    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.090568    8.168901   12.312328    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.673108    5.739456   12.329061    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.097196    6.531053   14.635887    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.512431    8.979632   14.629997    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527518    6.562063   14.648152    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956758    8.999794   14.645958    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695952    0.005579   16.935724    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.940022    7.390240   16.939856    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.877581   -0.026632   16.943651    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119808    7.369891   16.936425    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:35:43  -188.679371  -1.85
iter:   2 17:38:58  -197.762782  -1.81  -2.00
iter:   3 17:42:12  -185.716598  -2.20  -1.79
iter:   4 17:45:28  -184.269277  -3.14  -2.23
iter:   5 17:48:41  -184.150685  -3.42  -2.59
iter:   6 17:51:57  -184.053008c -3.86  -2.66
iter:   7 17:55:17  -184.028965c -4.02  -2.87
iter:   8 17:58:39  -184.027118c -4.13  -3.03
iter:   9 18:02:03  -184.018760c -4.70  -3.10
iter:  10 18:05:27  -184.017737c -5.19  -3.23
iter:  11 18:08:53  -184.015747c -5.06  -3.27
iter:  12 18:12:18  -184.013262c -5.15  -3.42
iter:  13 18:15:46  -184.013443c -5.37  -3.52
iter:  14 18:19:12  -184.012780c -5.78  -3.65
iter:  15 18:22:37  -184.012108c -5.88  -3.72
iter:  16 18:26:00  -184.014084c -5.85  -3.76
iter:  17 18:29:24  -184.011746c -5.87  -3.63
iter:  18 18:32:48  -184.011483c -6.43  -4.01c
iter:  19 18:36:13  -184.011605c -6.73  -4.08c
iter:  20 18:39:35  -184.011619c -6.72  -4.16c
iter:  21 18:42:59  -184.011622c -6.87  -4.24c
iter:  22 18:46:22  -184.011982c -6.83  -4.33c
iter:  23 18:49:39  -184.011742c -7.28  -4.19c
iter:  24 18:53:02  -184.011775c -7.62c -4.44c

Converged after 24 iterations.

Dipole moment: (-37.160366, 0.439702, 0.002733) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -321.922731
Potential:      +52.695667
External:        +0.000000
XC:             +91.288104
Entropy (-ST):   -3.413487
Local:           -4.366072
--------------------------
Free energy:   -185.718518
Extrapolated:  -184.011775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43023    1.39446
  0   476     -0.41841    1.34345
  0   477     -0.39459    1.23442
  0   478     -0.39116    1.21815

  1   475     -0.36952    1.11306
  1   476     -0.35624    1.04710
  1   477     -0.34685    1.00020
  1   478     -0.33151    0.92363


Fermi level: -0.34681

No gap

Forces in eV/Ang:
  0 Pd   -0.00038    0.00498   -0.06142
  1 Pd   -0.01617   -0.00433   -0.01629
  2 Pd    0.00004   -0.01803   -0.08368
  3 Pd    0.00599   -0.00480   -0.05392
  4 Au    0.00232   -0.02587   -0.04167
  5 Au    0.04406    0.07921   -0.02447
  6 Pd    0.12219   -0.01487   -0.02965
  7 Pd    0.02884   -0.03012   -0.02995
  8 Pd    0.10999   -0.04067   -0.03144
  9 Pd    0.08383    0.00689    0.04753
 10 Au    0.00365   -0.03735    0.10170
 11 Au    0.03687    0.03053    0.12155
 12 Pd   -0.01856   -0.02005    0.03339
 13 Au   -0.00903    0.01259    0.14861
 14 Au    0.00823   -0.01975    0.10356
 15 Pd    0.02804   -0.00561    0.01797
 16 Pd   -0.00137    0.01969   -0.02096
 17 Pd   -0.02376    0.02366   -0.04057
 18 Pd   -0.02345    0.00061   -0.07079
 19 Pd    0.00005    0.02482   -0.06480
 20 Au   -0.03412   -0.04481   -0.07338
 21 Pd    0.04014   -0.05398   -0.03241
 22 Pd    0.04975   -0.05499   -0.02273
 23 Au    0.06815   -0.05617   -0.01009
 24 Pd    0.06574   -0.10575    0.05870
 25 Pd    0.03868   -0.02417   -0.02619
 26 Au   -0.05312   -0.14057    0.01951
 27 Au    0.08290    0.10806    0.07341
 28 Pd   -0.00199   -0.00267    0.01241
 29 Pd    0.01762    0.00194    0.07488
 30 Pd    0.00970   -0.00577    0.00679
 31 Pd    0.00265    0.00661    0.02436
 32 Pd   -0.02790    0.00738   -0.04303
 33 Pd    0.00287   -0.00269   -0.02611
 34 Pd    0.04169   -0.00112   -0.03653
 35 Pd    0.02802    0.00527   -0.02377
 36 Pd   -0.06427    0.00495   -0.11257
 37 Au   -0.06338    0.08753   -0.02208
 38 Au   -0.04676    0.04232   -0.03538
 39 Pd   -0.01877    0.08346    0.03034
 40 Pd   -0.07231    0.08986    0.02999
 41 Pd   -0.15807    0.02896   -0.02351
 42 Pd   -0.04337   -0.02091   -0.04146
 43 Pd    0.04274    0.00269    0.00694
 44 Pd   -0.01376    0.01302    0.04647
 45 Pd   -0.00953    0.02117    0.06203
 46 Pd    0.00260    0.01430    0.07723
 47 Pd   -0.00405   -0.00901    0.06945
 48 Au    0.01943   -0.00029   -0.10690
 49 Pd   -0.00049   -0.00189   -0.01027
 50 Au   -0.01921   -0.01078   -0.07731
 51 Pd    0.03735   -0.03960    0.00511
 52 Pd    0.01683   -0.00138   -0.01472
 53 Pd   -0.01924   -0.01311   -0.09884
 54 Pd   -0.05077    0.00974    0.02962
 55 Pd   -0.04980   -0.02862   -0.11501
 56 Pd   -0.07241    0.03919    0.02093
 57 Pd   -0.10544    0.07848    0.03412
 58 Pd    0.03711   -0.04125    0.00189
 59 Pd    0.01122    0.02634   -0.03371
 60 Pd   -0.01910    0.01269    0.04568
 61 Pd   -0.01471   -0.02223    0.06882
 62 Pd   -0.01678    0.01152    0.06605
 63 Pd   -0.02149    0.00048    0.07352

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd     Au     Pd                    
                              Pd     Pd     Au     Pd       
            Pd     Pd    PPd    PAu    Au     Pd            
       Pd     Pd     Pd     Pd                              
                    Pd    PPd    PAu    APd    Pd           
               Pd     Pd     Au     Pd                      
                     Pd     Au     Pd     Pd                
                Pd     Pd     Au     Au                     
                      Pd     Pd     Pd     Pd               
           Au    APd    PAu    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.715052   -0.007839    9.981920    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134288    2.438622   10.005347    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516114    0.010212    9.944715    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935276    2.468777    9.937245    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.362531    3.283298   12.267728    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.939667    0.817262   12.268414    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.501437    3.283829   12.318363    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106325    0.833443   12.323559    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.493070    1.659217   14.639802    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.902761    4.112684   14.655786    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.382233    1.629586   14.674514    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.799709    4.111414   14.672045    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.259871    4.915949   17.006661    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.827261    2.432693   17.122376    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.345686    4.942233   17.083458    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.913963    2.444090   16.979171    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547604    4.911212    9.991312    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953530    7.392814    9.985914    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.354968    4.930861    9.939581    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.758899    7.395119    9.954921    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.192857    8.184599   12.275395    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786094    5.757587   12.280745    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367867    8.199444   12.317147    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.936608    5.759517   12.312712    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.342124    6.590942   14.653211    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.754156    9.038654   14.640022    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.221117    6.547447   14.667715    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.644439    9.001167   14.674270    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.389274   -0.034017   17.005705    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.656254    7.354837   17.003652    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.519366    0.011728   16.967383    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793992    7.407821   16.972753    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.394909   -0.012309    9.972753    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788556    2.418154    9.950557    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862017   -0.018122    9.980447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.306884    2.426154    9.963915    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.735586    3.281908   12.333084    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.299450    0.793922   12.309306    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.250419    3.276432   12.292487    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805508    0.778797   12.309055    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.251838    1.607351   14.664002    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.685160    4.077897   14.649751    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709149    1.638424   14.649746    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119596    4.099186   14.632084    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.498416    4.920687   16.942424    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113471    2.468418   16.944734    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.713080    4.917544   16.942612    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.318057    2.453181   16.949584    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.194727    4.934028    9.864126    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.655447    7.398390    9.979767    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.732636    4.912313    9.904071    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.144257    7.388240   10.010422    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528966    8.184507   12.330981    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113309    5.734225   12.334324    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.086432    8.168273   12.316744    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.672073    5.736076   12.315732    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.094734    6.533132   14.639494    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.506226    8.984264   14.633617    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530251    6.558708   14.650456    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957234    9.001396   14.643180    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692601    0.008199   16.939389    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.935306    7.390651   16.946202    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.877634   -0.029591   16.950363    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.117072    7.369458   16.942661    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:57:46  -185.040770  -2.51
iter:   2 19:01:04  -184.492011  -2.53  -2.28
iter:   3 19:04:21  -184.545837  -3.34  -2.58
iter:   4 19:07:41  -184.076739c -3.85  -2.43
iter:   5 19:11:02  -184.058058  -4.53  -2.97
iter:   6 19:14:15  -184.051143c -4.44  -3.14
iter:   7 19:17:28  -184.049817c -4.89  -3.32
iter:   8 19:20:40  -184.048404c -5.25  -3.42
iter:   9 19:24:00  -184.048865c -5.75  -3.51
iter:  10 19:27:12  -184.056772c -5.35  -3.53
iter:  11 19:30:25  -184.047654c -5.44  -3.32
iter:  12 19:33:40  -184.048005c -5.98  -3.75
iter:  13 19:36:52  -184.047918c -6.35  -3.88
iter:  14 19:40:10  -184.047463c -6.38  -3.92
iter:  15 19:43:22  -184.047637c -6.42  -4.02c
iter:  16 19:46:39  -184.047962c -6.53  -4.11c
iter:  17 19:49:57  -184.047250c -6.81  -3.96
iter:  18 19:53:14  -184.047396c -6.93  -4.25c
iter:  19 19:56:29  -184.047361c -7.28  -4.34c
iter:  20 19:59:43  -184.047307c -7.33  -4.38c
iter:  21 20:03:02  -184.047367c -7.34  -4.45c
iter:  22 20:06:18  -184.047461c -7.59c -4.55c

Converged after 22 iterations.

Dipole moment: (-34.575472, 1.411514, 0.000229) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -329.108173
Potential:      +58.664754
External:        +0.000000
XC:             +92.488885
Entropy (-ST):   -3.408836
Local:           -4.388509
--------------------------
Free energy:   -185.751879
Extrapolated:  -184.047461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43377    1.39465
  0   476     -0.42265    1.34670
  0   477     -0.39843    1.23604
  0   478     -0.39323    1.21137

  1   475     -0.37318    1.11384
  1   476     -0.35928    1.04480
  1   477     -0.35088    1.00284
  1   478     -0.33532    0.92519


Fermi level: -0.35031

No gap

Forces in eV/Ang:
  0 Pd   -0.01076    0.01610   -0.03069
  1 Pd   -0.00449    0.01024   -0.01983
  2 Pd    0.03210   -0.01924   -0.02571
  3 Pd    0.02338   -0.01546   -0.02291
  4 Au    0.04387   -0.00273   -0.00380
  5 Au    0.02948    0.02067   -0.05095
  6 Pd    0.07037   -0.02190   -0.01484
  7 Pd    0.02054   -0.01405   -0.04690
  8 Pd    0.06794   -0.00053    0.00395
  9 Pd    0.09628   -0.02235    0.04712
 10 Au    0.02350    0.03354    0.07025
 11 Au   -0.00489   -0.02966    0.04336
 12 Pd   -0.02449   -0.00743    0.04898
 13 Au   -0.01308   -0.00421    0.08304
 14 Au    0.00053   -0.01005    0.06698
 15 Pd    0.02991    0.00313    0.02460
 16 Pd   -0.00925    0.00397   -0.03115
 17 Pd    0.00171   -0.00740   -0.02291
 18 Pd    0.01457   -0.00954   -0.02768
 19 Pd    0.02863   -0.01646   -0.03010
 20 Au    0.00434   -0.02533   -0.02747
 21 Pd    0.02864   -0.06217   -0.03171
 22 Pd    0.03074   -0.04792   -0.02057
 23 Au    0.07706   -0.02923   -0.00226
 24 Pd    0.06030   -0.07496    0.03910
 25 Pd    0.05881   -0.06113   -0.00170
 26 Au    0.01458   -0.00000   -0.00610
 27 Au   -0.01978   -0.01444    0.04827
 28 Pd   -0.00873    0.02810    0.03364
 29 Pd   -0.02725    0.01615    0.01712
 30 Pd    0.01597   -0.00526    0.00218
 31 Pd    0.00271   -0.01559    0.01407
 32 Pd   -0.01741    0.00685   -0.00017
 33 Pd    0.00756    0.01982   -0.00755
 34 Pd    0.01038    0.02398   -0.00646
 35 Pd   -0.00553    0.02231   -0.03363
 36 Pd   -0.01823    0.00664   -0.05403
 37 Au   -0.03938    0.03831   -0.01153
 38 Au   -0.08872    0.04413   -0.01077
 39 Pd   -0.01918    0.05711    0.00555
 40 Pd   -0.07402    0.08284    0.03530
 41 Pd   -0.08552    0.02201   -0.02151
 42 Pd   -0.00725    0.02115   -0.03494
 43 Pd   -0.00530   -0.02988   -0.03076
 44 Pd    0.03963   -0.00061    0.05406
 45 Pd    0.01218   -0.00605    0.01914
 46 Pd   -0.02944   -0.00051    0.05097
 47 Pd   -0.03336    0.00305    0.05378
 48 Au   -0.00536   -0.00395   -0.04852
 49 Pd   -0.00690   -0.01381   -0.01337
 50 Au   -0.01950   -0.00005   -0.05087
 51 Pd   -0.01297   -0.02134    0.00495
 52 Pd   -0.00627    0.02109    0.00914
 53 Pd   -0.01905   -0.01198   -0.04526
 54 Pd   -0.03644    0.03258    0.00317
 55 Pd   -0.05736   -0.00682   -0.07704
 56 Pd   -0.08696    0.01167   -0.00294
 57 Pd   -0.03783    0.04606    0.03317
 58 Pd    0.00972   -0.00289   -0.01703
 59 Pd   -0.00201    0.00940   -0.01342
 60 Pd   -0.00119   -0.00532    0.02407
 61 Pd    0.01192   -0.03060    0.05031
 62 Pd   -0.02803    0.03680    0.04512
 63 Pd   -0.00497    0.00917    0.06265

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd     Au     Pd                    
                              Pd     Pd     Au     Pd       
            Pd     Pd    PPd    PAu    Au     Pd            
       Pd     Pd     Pd     Pd                              
                    Pd    PPd    PAu    APd    Pd           
               Pd     Pd     Au     Pd                      
                     Pd     Au     Pd     Pd                
                Pd     Pd     Au     Au                     
                      Pd     Pd     Pd     Pd               
           Au    APd    PAu    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.715003   -0.006134    9.970357    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134596    2.437332   10.001584    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517831    0.007754    9.925597    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935397    2.467952    9.918307    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.370128    3.282578   12.262197    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.944245    0.821303   12.255631    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.515650    3.281706   12.313881    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109782    0.830202   12.315005    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.505532    1.658073   14.638189    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.920109    4.111193   14.669690    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.389427    1.637552   14.696944    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.795963    4.105056   14.694905    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.260148    4.912705   17.026844    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.827567    2.431439   17.169357    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.343514    4.941238   17.119349    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.915388    2.442678   16.989104    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547328    4.912682    9.984171    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951649    7.396205    9.977685    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.352538    4.932271    9.920624    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.757157    7.396858    9.936688    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.192706    8.179449   12.266673    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792492    5.744638   12.267265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372938    8.190532   12.312036    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.949695    5.754096   12.310940    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.351190    6.575812   14.667611    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.763596    9.030003   14.637559    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.223108    6.544191   14.671253    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.643222    9.001120   14.686078    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390464   -0.034159   17.022991    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.656043    7.354548   17.019760    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.519048    0.012349   16.971331    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794407    7.410707   16.980082    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392908   -0.012760    9.965163    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789866    2.415684    9.940195    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866326   -0.016747    9.973940    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.310830    2.426583    9.951996    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.732538    3.284723   12.318198    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.291748    0.801767   12.304573    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.236748    3.287592   12.282567    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801686    0.789522   12.311805    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.238364    1.623553   14.677093    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.669787    4.079971   14.647149    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705848    1.641209   14.643519    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119884    4.095284   14.627597    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.497359    4.922436   16.953650    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113237    2.470653   16.951122    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710320    4.918641   16.954630    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.317599    2.452580   16.963093    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.193400    4.935360    9.830570    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.658112    7.398985    9.973382    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.731206    4.911181    9.877297    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.148014    7.384111   10.012761    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529315    8.186540   12.334029    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108740    5.730181   12.322108    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.078424    8.172655   12.320691    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.664014    5.732683   12.293216    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.081091    6.534946   14.641969    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.499290    8.992736   14.641778    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532729    6.556987   14.650146    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956649    9.003184   14.639725    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.689530    0.009613   16.945042    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.932562    7.387224   16.958403    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873815   -0.027485   16.962285    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114273    7.370559   16.956639    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:11:10  -187.859023  -2.09
iter:   2 20:14:22  -199.537096  -1.79  -2.02
iter:   3 20:17:38  -185.332059  -2.24  -1.78
iter:   4 20:20:53  -184.245015  -3.02  -2.35
iter:   5 20:24:13  -184.123667  -3.63  -2.67
iter:   6 20:27:34  -184.090881c -4.10  -2.81
iter:   7 20:30:46  -184.082296c -4.43  -3.01
iter:   8 20:34:02  -184.075404c -4.38  -3.11
iter:   9 20:37:20  -184.072660c -4.91  -3.24
iter:  10 20:40:36  -184.073617c -5.52  -3.32
iter:  11 20:43:50  -184.072356c -5.57  -3.35
iter:  12 20:47:07  -184.071107c -5.17  -3.38
iter:  13 20:50:24  -184.070589c -5.48  -3.53
iter:  14 20:53:38  -184.069850c -6.06  -3.63
iter:  15 20:56:54  -184.069363c -6.25  -3.72
iter:  16 21:00:10  -184.070900c -5.86  -3.75
iter:  17 21:03:26  -184.068836c -6.02  -3.64
iter:  18 21:06:42  -184.068664c -6.48  -3.86
iter:  19 21:10:02  -184.068646c -6.73  -3.95
iter:  20 21:13:21  -184.068560c -6.79  -4.02c
iter:  21 21:16:38  -184.068523c -6.85  -4.07c
iter:  22 21:19:54  -184.068773c -6.61  -4.14c
iter:  23 21:23:12  -184.068568c -6.98  -4.17c
iter:  24 21:26:33  -184.068688c -7.38  -4.22c
iter:  25 21:29:54  -184.068724c -7.33  -4.29c
iter:  26 21:33:15  -184.068830c -7.29  -4.36c
iter:  27 21:36:37  -184.068866c -7.37  -4.41c
iter:  28 21:39:59  -184.068974c -7.83c -4.50c

Converged after 28 iterations.

Dipole moment: (-31.554376, 1.611726, 0.000257) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -338.199485
Potential:      +66.129649
External:        +0.000000
XC:             +94.127138
Entropy (-ST):   -3.402878
Local:           -4.424838
--------------------------
Free energy:   -185.770413
Extrapolated:  -184.068974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43850    1.39513
  0   476     -0.42817    1.35068
  0   477     -0.40370    1.23912
  0   478     -0.39682    1.20644

  1   475     -0.37813    1.11550
  1   476     -0.36370    1.04380
  1   477     -0.35730    1.01185
  1   478     -0.34036    0.92727


Fermi level: -0.35493

No gap

Forces in eV/Ang:
  0 Pd   -0.00851    0.00709    0.01266
  1 Pd    0.01258    0.01945   -0.02965
  2 Pd    0.02689   -0.01676    0.02458
  3 Pd    0.03448   -0.00410    0.01972
  4 Au   -0.01162   -0.01023    0.00111
  5 Au    0.00612   -0.02139    0.00851
  6 Pd    0.00258    0.00022   -0.00320
  7 Pd   -0.00434   -0.00542   -0.02410
  8 Pd    0.00592    0.00470    0.00833
  9 Pd   -0.00110   -0.00652    0.01559
 10 Au   -0.03885   -0.04213   -0.00346
 11 Au    0.02650    0.03953    0.00921
 12 Pd   -0.03779    0.01227    0.00951
 13 Au   -0.01734    0.00801    0.03657
 14 Au    0.01927   -0.01046    0.03375
 15 Pd    0.02181    0.01488    0.04424
 16 Pd   -0.00052   -0.01125   -0.01243
 17 Pd    0.01735   -0.02799    0.01284
 18 Pd    0.02610   -0.02050    0.01095
 19 Pd    0.03923   -0.02825    0.00736
 20 Au    0.01173    0.00561   -0.02408
 21 Pd    0.01352    0.01747    0.00235
 22 Pd    0.00096    0.00429   -0.00874
 23 Au   -0.00559    0.00501    0.00332
 24 Pd    0.01982    0.00411   -0.00717
 25 Pd   -0.01466   -0.00782    0.00895
 26 Au   -0.01102   -0.02275   -0.01764
 27 Au   -0.00021    0.02853   -0.00182
 28 Pd   -0.02120    0.03108    0.01624
 29 Pd   -0.04114    0.01568   -0.01988
 30 Pd    0.00788    0.00128   -0.00100
 31 Pd   -0.00011   -0.03795    0.00699
 32 Pd    0.01567    0.00162    0.01820
 33 Pd    0.00306    0.03339   -0.00616
 34 Pd   -0.02138    0.02063    0.02834
 35 Pd   -0.03709    0.03616   -0.01312
 36 Pd   -0.00715   -0.00126   -0.01178
 37 Au    0.00498    0.00736    0.00637
 38 Au    0.01219   -0.02557   -0.00152
 39 Pd   -0.00154   -0.00573   -0.00165
 40 Pd    0.01506   -0.00106    0.00457
 41 Pd    0.00802    0.01221   -0.00993
 42 Pd    0.01747    0.00157   -0.00047
 43 Pd   -0.00706    0.00034   -0.01608
 44 Pd    0.03994   -0.00785    0.00340
 45 Pd    0.01413   -0.02014   -0.04361
 46 Pd   -0.02484   -0.01313   -0.02652
 47 Pd   -0.03450    0.01120    0.00431
 48 Au   -0.00719   -0.01394   -0.01835
 49 Pd   -0.01370   -0.02025   -0.03101
 50 Au   -0.01341    0.00176   -0.02222
 51 Pd   -0.04131    0.01340    0.00977
 52 Pd   -0.02793    0.00843   -0.00554
 53 Pd    0.00382    0.01109    0.01280
 54 Pd    0.01201    0.01662   -0.01370
 55 Pd   -0.01143    0.00891   -0.01538
 56 Pd    0.00965   -0.02912   -0.02103
 57 Pd    0.00428   -0.00275    0.02145
 58 Pd   -0.03208   -0.00050   -0.00584
 59 Pd    0.01298    0.00149    0.03004
 60 Pd    0.00911   -0.01509   -0.04004
 61 Pd    0.01808   -0.00676   -0.00358
 62 Pd   -0.00726    0.02891    0.00546
 63 Pd    0.00435   -0.00042   -0.00528

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd     Au     Pd                    
                              Pd     Pd     Au     Pd       
            Pd     Pd    PPd    PAu    Au     Pd            
       Pd            Pd     Pd                              
              Pd    Pd    PPd    PAu    APd    Pd           
               Pd     Pd     Au     Pd                      
                     Pd     Au     Pd     Pd                
                Pd     Pd     Au     Au                     
                      Pd     Pd     Pd     Pd               
           Au    APd    PAu    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.714133   -0.005302    9.970543    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135800    2.439181    9.998245    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520619    0.005850    9.926199    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.938824    2.467504    9.918495    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.369696    3.281388   12.262243    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.945372    0.819430   12.256011    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.517573    3.281660   12.313060    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109774    0.829154   12.311885    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.507678    1.658059   14.638606    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.922037    4.110412   14.672396    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.386245    1.634240   14.698433    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797985    4.108205   14.698258    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.256142    4.913515   17.029455    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.825626    2.432489   17.176741    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.345566    4.939777   17.125491    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.917966    2.444090   16.994342    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547275    4.911770    9.982419    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953140    7.393759    9.978239    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.354854    4.930370    9.919990    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.760870    7.394231    9.935613    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.194160    8.179735   12.263974    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794554    5.744974   12.266363    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373452    8.190225   12.310668    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.950265    5.753841   12.311084    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.354144    6.574480   14.668291    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.763302    9.028417   14.637987    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.222021    6.541549   14.669641    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.643112    9.004301   14.686334    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.388508   -0.031028   17.026096    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.651992    7.356053   17.019310    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.519811    0.012499   16.971596    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794449    7.407097   16.981415    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.394203   -0.012611    9.966160    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790378    2.418880    9.938739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864735   -0.014585    9.976132    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.307483    2.430379    9.949836    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.731152    3.284868   12.315277    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.291445    0.803483   12.304749    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.236721    3.286097   12.281320    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801090    0.790317   12.312109    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.238389    1.625133   14.678651    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.668829    4.081410   14.645860    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707096    1.641474   14.642820    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119308    4.095135   14.625791    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.501138    4.921853   16.955022    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114524    2.468930   16.947523    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707711    4.917461   16.953156    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.314114    2.453622   16.964823    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.192851    4.933952    9.826089    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.656972    7.396886    9.969740    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.729501    4.911212    9.872977    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.144342    7.384917   10.013886    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526838    8.187459   12.333616    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108826    5.730826   12.321927    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.078422    8.174841   12.319911    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.661959    5.733109   12.289320    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.080694    6.532398   14.640223    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.498751    8.993423   14.644705    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529870    6.556637   14.649549    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957903    9.003589   14.642275    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690109    0.008295   16.941684    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.934072    7.386238   16.959231    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.872751   -0.024428   16.964006    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114400    7.370580   16.957429    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:44:46  -184.160598  -3.49
iter:   2 21:48:05  -184.369431  -3.51  -2.84
iter:   3 21:51:17  -184.165029c -3.80  -2.58
iter:   4 21:54:31  -184.075022c -4.63  -2.80
iter:   5 21:57:46  -184.072918c -5.36  -3.55
iter:   6 22:01:03  -184.072308c -5.46  -3.65
iter:   7 22:04:20  -184.072008c -5.76  -3.80
iter:   8 22:07:36  -184.071898c -6.24  -3.91
iter:   9 22:10:53  -184.072061c -6.56  -3.98
iter:  10 22:14:10  -184.072893c -6.43  -4.01c
iter:  11 22:17:26  -184.071832c -6.50  -3.89
iter:  12 22:20:43  -184.072120c -6.91  -4.24c
iter:  13 22:24:00  -184.072058c -7.32  -4.33c
iter:  14 22:27:15  -184.072041c -7.52c -4.37c

Converged after 14 iterations.

Dipole moment: (-32.112241, 1.309793, -0.001324) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -340.105644
Potential:      +67.753359
External:        +0.000000
XC:             +94.378939
Entropy (-ST):   -3.403569
Local:           -4.396911
--------------------------
Free energy:   -185.773825
Extrapolated:  -184.072041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43972    1.39485
  0   476     -0.43041    1.35484
  0   477     -0.40535    1.24086
  0   478     -0.39868    1.20923

  1   475     -0.37957    1.11629
  1   476     -0.36503    1.04405
  1   477     -0.35841    1.01102
  1   478     -0.34136    0.92588


Fermi level: -0.35621

No gap

Forces in eV/Ang:
  0 Pd   -0.00785   -0.00032    0.02171
  1 Pd    0.00972    0.00595   -0.00060
  2 Pd    0.00245    0.01062    0.02169
  3 Pd    0.00607   -0.00580    0.02468
  4 Au   -0.00188    0.00402    0.03765
  5 Au   -0.01674    0.00125    0.01273
  6 Pd   -0.03106   -0.00229    0.00852
  7 Pd   -0.00413    0.01305    0.00172
  8 Pd   -0.03400    0.01897   -0.00952
  9 Pd   -0.01493    0.00805   -0.00049
 10 Au    0.01808    0.02033   -0.00826
 11 Au   -0.01161   -0.03394   -0.01646
 12 Pd    0.00812    0.01092   -0.00081
 13 Au   -0.00167   -0.00669   -0.00960
 14 Au   -0.00849    0.00592    0.00184
 15 Pd   -0.01023    0.01666    0.01702
 16 Pd   -0.00633    0.00151    0.00790
 17 Pd    0.00060   -0.00670    0.01986
 18 Pd    0.00276   -0.00279    0.02369
 19 Pd    0.00184   -0.00624    0.01572
 20 Au   -0.00038    0.00625    0.01750
 21 Pd   -0.00824    0.01040    0.00873
 22 Pd   -0.01894    0.01907    0.00856
 23 Au   -0.01810    0.01426    0.01773
 24 Pd   -0.03703    0.02085   -0.01832
 25 Pd   -0.00849    0.00537   -0.01370
 26 Au    0.02826    0.03628   -0.02128
 27 Au   -0.01023   -0.04317   -0.01046
 28 Pd   -0.00351   -0.00761    0.00284
 29 Pd   -0.00387    0.00349   -0.04042
 30 Pd   -0.01407   -0.00071    0.00381
 31 Pd   -0.00360   -0.00428   -0.00105
 32 Pd    0.01587    0.00026    0.00302
 33 Pd   -0.00441    0.00864   -0.00532
 34 Pd   -0.00192   -0.00758    0.01859
 35 Pd   -0.00518    0.00065   -0.00169
 36 Pd    0.02402    0.00416    0.00463
 37 Au    0.01887   -0.02379    0.01966
 38 Au    0.00362   -0.00724    0.02442
 39 Pd    0.01049   -0.01213    0.02255
 40 Pd    0.00444   -0.01235   -0.00024
 41 Pd    0.03846   -0.01145   -0.00732
 42 Pd    0.01524    0.00767   -0.00352
 43 Pd    0.00140    0.00030   -0.00594
 44 Pd   -0.00169    0.00117   -0.02033
 45 Pd   -0.00559   -0.00120   -0.03618
 46 Pd    0.00468   -0.00489   -0.03395
 47 Pd    0.00034    0.00547   -0.01701
 48 Au   -0.00504   -0.00606    0.00202
 49 Pd    0.00282   -0.01029   -0.01979
 50 Au    0.01388    0.00315    0.00792
 51 Pd   -0.00662    0.00311    0.00600
 52 Pd    0.00636   -0.00163    0.01342
 53 Pd    0.00317   -0.00092    0.00871
 54 Pd    0.01556   -0.01686    0.01257
 55 Pd    0.02106    0.00379    0.00524
 56 Pd    0.01206    0.00234   -0.00775
 57 Pd    0.02188   -0.02369    0.00930
 58 Pd   -0.00739    0.00505    0.00035
 59 Pd   -0.00948   -0.01221   -0.00151
 60 Pd    0.00706    0.00032   -0.02457
 61 Pd   -0.00302   -0.00130   -0.02656
 62 Pd    0.00216    0.00439   -0.01523
 63 Pd   -0.00358   -0.01189   -0.02685

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd     Au     Pd                    
                              Pd     Pd     Au     Pd       
            Pd     Pd    PPd    PAu    Au     Pd            
       Pd            Pd     Pd                              
              Pd    Pd    PPd    PAu    APd    Pd           
               Pd     Pd     Au     Pd                      
                     Pd     Au     Pd     Pd                
                Pd     Pd     Au     Au                     
                      Pd     Pd     Pd     Pd               
           Au    APd    PAu    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.712886   -0.005036    9.974211    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136919    2.440974    9.997100    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522240    0.006009    9.931768    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.941342    2.466679    9.924409    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.368242    3.281105   12.266276    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.944207    0.818854   12.259076    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.514551    3.281405   12.314004    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109162    0.830136   12.311584    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.504748    1.659699   14.638198    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.919697    4.110813   14.671518    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.385048    1.632723   14.695205    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.799162    4.108088   14.694635    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.254451    4.915340   17.026906    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.824292    2.432625   17.170951    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.346271    4.939611   17.122084    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.918588    2.446509   16.996435    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546592    4.911364    9.983265    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954145    7.391336    9.981426    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356772    4.928761    9.925188    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.763633    7.392026    9.939805    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.194474    8.180736   12.265046    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794058    5.747674   12.269092    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371818    8.192545   12.311470    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.947749    5.755329   12.312997    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.351665    6.577184   14.664725    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.761404    9.029005   14.637373    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.223289    6.542951   14.666339    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.642933    9.002702   14.684405    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.386842   -0.029804   17.024304    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.649552    7.357411   17.012687    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.519363    0.012224   16.971200    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794120    7.404214   16.980646    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.396131   -0.012236    9.968326    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790037    2.421962    9.939695    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863332   -0.014198    9.979874    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304734    2.432440    9.950711    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.732548    3.284773   12.316068    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.293573    0.801700   12.307288    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.238397    3.283222   12.284809    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802184    0.788670   12.313872    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.240187    1.623050   14.677092    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.672615    4.081204   14.644695    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709312    1.641785   14.642740    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119393    4.095511   14.625022    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.503527    4.921371   16.952513    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114821    2.467579   16.942048    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707094    4.916352   16.948193    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.312073    2.454690   16.962416    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.192489    4.932434    9.830330    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.655942    7.394682    9.967555    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.729844    4.911681    9.876445    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.141296    7.385863   10.014511    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526150    8.187616   12.333917    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109703    5.731719   12.323948    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.080760    8.173906   12.319969    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.663424    5.734109   12.291128    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.082748    6.531514   14.638268    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.500541    8.991092   14.645755    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527806    6.556929   14.649114    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957862    9.002659   14.643633    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.691541    0.007396   16.937447    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.935228    7.385778   16.955830    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.872744   -0.022430   16.961950    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114546    7.369455   16.953815    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:31:50  -184.156509  -3.44
iter:   2 22:35:02  -184.243666  -3.42  -2.78
iter:   3 22:38:08  -184.259471c -3.84  -2.75
iter:   4 22:41:22  -184.074631c -4.39  -2.65
iter:   5 22:44:33  -184.074219c -5.33  -3.50
iter:   6 22:47:46  -184.073973c -5.50  -3.59
iter:   7 22:51:00  -184.073737c -5.69  -3.75
iter:   8 22:54:15  -184.073984c -6.10  -3.91
iter:   9 22:57:29  -184.073670c -6.52  -3.98
iter:  10 23:00:37  -184.073878c -6.44  -3.99
iter:  11 23:03:48  -184.073715c -6.55  -4.09c
iter:  12 23:06:55  -184.073626c -7.00  -4.33c
iter:  13 23:10:07  -184.073655c -7.27  -4.43c
iter:  14 23:13:19  -184.073769c -7.33  -4.51c
iter:  15 23:16:32  -184.073637c -7.39  -4.61c
iter:  16 23:19:44  -184.073722c -7.68c -4.49c

Converged after 16 iterations.

Dipole moment: (-33.080635, 0.995472, -0.000805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -336.847630
Potential:      +64.949573
External:        +0.000000
XC:             +93.939865
Entropy (-ST):   -3.405081
Local:           -4.412989
--------------------------
Free energy:   -185.776262
Extrapolated:  -184.073722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43788    1.39428
  0   476     -0.42917    1.35686
  0   477     -0.40363    1.24076
  0   478     -0.39751    1.21177

  1   475     -0.37794    1.11664
  1   476     -0.36355    1.04517
  1   477     -0.35634    1.00916
  1   478     -0.33964    0.92578


Fermi level: -0.35451

No gap

Forces in eV/Ang:
  0 Pd    0.00088    0.00138    0.00612
  1 Pd    0.00221   -0.00237   -0.00849
  2 Pd    0.00467    0.00101    0.00702
  3 Pd    0.00927   -0.00353    0.01631
  4 Au    0.00770    0.00939    0.01134
  5 Au    0.00463   -0.00471    0.00562
  6 Pd   -0.00095    0.00356   -0.00270
  7 Pd    0.00398    0.00386   -0.00475
  8 Pd    0.00932   -0.00727    0.00350
  9 Pd    0.00316   -0.00143    0.00531
 10 Au    0.00155    0.01050    0.01911
 11 Au   -0.00561   -0.00675    0.00592
 12 Pd   -0.00585    0.00505   -0.00748
 13 Au   -0.00591    0.00306    0.01074
 14 Au    0.00469    0.00331    0.01186
 15 Pd   -0.00028   -0.00309    0.00542
 16 Pd    0.00901    0.00114    0.00846
 17 Pd    0.00070   -0.00563    0.01141
 18 Pd   -0.00154   -0.00408    0.02125
 19 Pd    0.00384   -0.00167    0.00456
 20 Au    0.00753   -0.00006   -0.00197
 21 Pd   -0.00305   -0.00893    0.00297
 22 Pd    0.00119   -0.00153    0.00045
 23 Au    0.00210   -0.00797    0.00054
 24 Pd    0.00090   -0.00259    0.00066
 25 Pd    0.00963   -0.00274   -0.00567
 26 Au   -0.00181    0.00455   -0.00331
 27 Au   -0.00689   -0.00419   -0.00258
 28 Pd   -0.00899    0.00250    0.00363
 29 Pd   -0.00427   -0.00097   -0.01620
 30 Pd   -0.00007    0.00327   -0.00874
 31 Pd   -0.00205   -0.00799   -0.01092
 32 Pd    0.00136    0.00339    0.01541
 33 Pd   -0.00279    0.00372    0.01209
 34 Pd    0.00026    0.00432    0.01823
 35 Pd   -0.00328   -0.00073    0.00623
 36 Pd   -0.00113    0.00074   -0.01290
 37 Au   -0.00061    0.00315    0.00241
 38 Au   -0.00334    0.00731   -0.00164
 39 Pd   -0.00187   -0.00149    0.00654
 40 Pd    0.00476   -0.00443    0.00428
 41 Pd    0.00031   -0.00469   -0.00746
 42 Pd   -0.00776    0.00298   -0.00811
 43 Pd    0.00602    0.00162   -0.00831
 44 Pd   -0.00301   -0.00139   -0.00297
 45 Pd    0.00010    0.00034   -0.01249
 46 Pd   -0.00326   -0.00041   -0.01348
 47 Pd   -0.00414    0.00406   -0.00866
 48 Au    0.00288   -0.00426   -0.00589
 49 Pd   -0.00374   -0.00058   -0.00427
 50 Au   -0.00075   -0.00011   -0.00663
 51 Pd   -0.00118    0.00057    0.00388
 52 Pd    0.00185    0.00428    0.00550
 53 Pd   -0.00265   -0.00328   -0.01061
 54 Pd   -0.00790    0.00315   -0.00198
 55 Pd    0.00117   -0.00222   -0.01255
 56 Pd   -0.00566    0.00441   -0.00983
 57 Pd   -0.00153    0.00421    0.00601
 58 Pd    0.00709   -0.00141    0.00150
 59 Pd   -0.00894   -0.00062   -0.00078
 60 Pd    0.00003   -0.00173   -0.00861
 61 Pd    0.00103   -0.00005   -0.00682
 62 Pd    0.00001    0.00115    0.00414
 63 Pd   -0.00798   -0.00028   -0.00159

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    67.276    67.275   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    385.362   385.362   1.1% |
Hamiltonian:                                39.224     0.168   0.0% |
 Atomic:                                     5.686     3.427   0.0% |
  XC Correction:                             2.259     2.259   0.0% |
 Calculate atomic Hamiltonians:             25.224    25.224   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.110     0.110   0.0% |
 XC 3D grid:                                 8.033     8.033   0.0% |
LCAO initialization:                       277.261     0.400   0.0% |
 LCAO eigensolver:                          10.643     0.004   0.0% |
  Calculate projections:                     0.170     0.170   0.0% |
  DenseAtomicCorrection:                     0.185     0.185   0.0% |
  Distribute overlap matrix:                 0.132     0.132   0.0% |
  Orbital Layouts:                           1.107     1.107   0.0% |
  Potential matrix:                          8.962     8.962   0.0% |
  Sum over cells:                            0.083     0.083   0.0% |
 LCAO to grid:                             263.319   263.319   0.7% |
 Set positions (LCAO WFS):                   2.899     0.807   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.501     1.501   0.0% |
  ST tci:                                    0.480     0.480   0.0% |
  mktci:                                     0.106     0.106   0.0% |
PWDescriptor:                                0.702     0.702   0.0% |
Redistribute:                                0.077     0.077   0.0% |
SCF-cycle:                               34315.809   883.885   2.5% ||
 Davidson:                               30300.603  6687.622  19.0% |-------|
  Apply H:                                2193.140  2153.757   6.1% |-|
   HMM T:                                   39.383    39.383   0.1% |
  Subspace diag:                          4790.954     0.054   0.0% |
   calc_h_matrix:                         3142.594   930.294   2.6% ||
    Apply H:                              2212.300  2171.189   6.2% |-|
     HMM T:                                 41.111    41.111   0.1% |
   diagonalize:                            107.185   107.185   0.3% |
   rotate_psi:                            1541.122  1541.122   4.4% |-|
  calc. matrices:                        10606.796  6228.848  17.7% |------|
   Apply H:                               4377.948  4297.254  12.2% |----|
    HMM T:                                  80.694    80.694   0.2% |
  diagonalize:                            2905.344  2905.344   8.3% |--|
  rotate_psi:                             3116.747  3116.747   8.9% |---|
 Density:                                 1960.194     0.012   0.0% |
  Atomic density matrices:                   4.549     4.549   0.0% |
  Mix:                                     781.202   781.202   2.2% ||
  Multipole moments:                         0.255     0.255   0.0% |
  Pseudo density:                         1174.176  1174.165   3.3% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                             1053.108     4.409   0.0% |
  Atomic:                                  157.024   100.339   0.3% |
   XC Correction:                           56.686    56.686   0.2% |
  Calculate atomic Hamiltonians:           686.456   686.456   1.9% ||
  Communicate:                               0.113     0.113   0.0% |
  Poisson:                                   2.940     2.940   0.0% |
  XC 3D grid:                              202.166   202.166   0.6% |
 Orthonormalize:                           118.020     0.004   0.0% |
  calc_s_matrix:                            19.319    19.319   0.1% |
  inverse-cholesky:                          2.299     2.299   0.0% |
  projections:                              64.396    64.396   0.2% |
  rotate_psi_s:                             32.002    32.002   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     130.029   130.029   0.4% |
-------------------------------------------------------------------
Total:                                             35215.741 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 23:20:39 2023
